1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one

C12H19BrN2O — CID 80580414

IUPAC1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one
SMILESCCCC(CBr)Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H19BrN2O/c1-2-3-10(8-13)9-14-6-7-15(12(14)16)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyABAOFWFDSFZXSM-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.80
Rot. Bonds6

About 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one

1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one (PubChem CID 80580414) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one
PubChem CID80580414
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one
SMILESCCCC(CBr)Cn1ccn(C2CC2)c1=O
InChIInChI=1S/C12H19BrN2O/c1-2-3-10(8-13)9-14-6-7-15(12(14)16)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyABAOFWFDSFZXSM-UHFFFAOYSA-N
XLogP2.80
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one (CID 80580414) is 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one is CCCC(CBr)Cn1ccn(C2CC2)c1=O.
What is the InChIKey of 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one?
The InChIKey is ABAOFWFDSFZXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-2-3-10(8-13)9-14-6-7-15(12(14)16)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one?
1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one has a molecular weight of 287.20 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentyl]-3-cyclopropylimidazol-2-one is sourced from PubChem (CID 80580414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).